Experimental and theoretical investigation of structure activity relationship on L-Lysine Monohydrate for antioxidant efficacy

•HOMO-LUMO and NBO analysis determined the chemical reactivity of the molecule.•Vibrational wave numbers are assigned using VEDA.•Electrophilic and nucleophilic attacks are investigated by the Fukui studies.•Characterization of bonds by AIM, ELF, LOL and NCI analyses is proposed.•Antiviral, anti inflammatory and antioxidant activity of the title molecule were examined using molecular docking interaction studies. Comprehensive spectroscopic research has been undertaken to investigate the structural behaviour of the l-lysine monohydrate molecule. The spectral properties of the l-lysine monohydrate molecule in solid phase were examined using Fourier Transform Infrared (FTIR) and Fourier Transform Raman methods. The B3LYP/6–311++G (d, p) computations were used to optimize the structure of the molecule. To provide complete vibrational spectral assignments, vibration energy distribution analysis (VEDA) was used. The Natural bond orbital (NBO) analysis explains the stability and distinct forms of hydrogen bonds with in the molecule. The chemical stability of the molecule is predicted by Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) analysis. Non-Covalent Interaction (NCI) analysis was done to identify weak interactions according to density of electron of the title compound. The fukui function identified the chemical reactivity sites. To predict its antioxidant efficacy, docking studies were done. [Display omitted]